# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2016

 
data_10
 
_audit_creation_method            SHELXL-2014/6
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C55 H82 N2 O8 S' 
_chemical_formula_weight          931.28

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            1
_space_group_name_H-M_alt         'P 1'
_space_group_name_Hall            'P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 
_cell_length_a                    5.385(8)
_cell_length_b                    9.274(13)
_cell_length_c                    25.69(4)
_cell_angle_alpha                 92.65(2)
_cell_angle_beta                  95.509(19)
_cell_angle_gamma                 93.348(20)
_cell_volume                      1273(3)
_cell_formula_units_Z             1
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        'plates'
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.215          
_exptl_crystal_F_000              506
_exptl_transmission_factor_min    0.3843
_exptl_transmission_factor_max    0.7458
_exptl_crystal_size_max           0.390
_exptl_crystal_size_mid           0.180
_exptl_crystal_size_min           0.030
_exptl_absorpt_coefficient_mu     0.119
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    'multi-scan absorption correction'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             11701
_diffrn_reflns_av_unetI/netI      0.2469
_diffrn_reflns_av_R_equivalents   0.1855
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          4.274
_diffrn_reflns_theta_max          25.026
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.922
_diffrn_measured_fraction_theta_full  0.897
_diffrn_reflns_Laue_measured_fraction_max    0.922
_diffrn_reflns_Laue_measured_fraction_full   0.897
_diffrn_reflns_point_group_measured_fraction_max   0.601
_diffrn_reflns_point_group_measured_fraction_full  0.586
_reflns_number_total              5427
_reflns_number_gt                 2185
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.305
_reflns_Friedel_fraction_max      0.281
_reflns_Friedel_fraction_full     0.274
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details           
;
 A 2theta = 50 degree cut-off was applied as the crystal was weakly diffracting at higher angles
 The atoms O6 N1 N3 C7 O3' C3' C4 C9 C14 C18 C31 C33 C1' C4' C2' O4 C43 showed slightly bad thermal ellipsoids 
 and thus were refined with partial isotropic parameter
 The solvated benzene carbon atoms were disordered and thus were freely refined isotropically 
 over two positions using similar distances and similar U-restraints
;           

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1487P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.010(5)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_abs_structure_details
;
 Flack x determined using 392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    -0.4(3)
_chemical_absolute_configuration  'UNK'
_refine_ls_number_reflns          5427
_refine_ls_number_parameters      569
_refine_ls_number_restraints      168
_refine_ls_R_factor_all           0.2437
_refine_ls_R_factor_gt            0.1082
_refine_ls_wR_factor_ref          0.3229
_refine_ls_wR_factor_gt           0.2511
_refine_ls_goodness_of_fit_ref    1.001
_refine_ls_restrained_S_all       0.986
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.8109(8) 0.3952(7) 0.3704(2) 0.0525(17) Uani 1 1 d . . . . .
O2 O 1.729(2) 0.3363(14) 0.5515(5) 0.042(4) Uani 1 1 d . . . . .
O15 O 0.7829(18) 0.0544(13) 0.6065(4) 0.035(3) Uani 1 1 d . . . . .
O6 O 1.055(2) -0.3386(15) 0.5407(4) 0.047(3) Uani 1 1 d . U . . .
O4 O 1.509(2) 0.6756(16) 0.4406(4) 0.045(3) Uani 1 1 d . U . . .
N1 N 1.381(2) 0.2816(16) 0.4947(4) 0.024(3) Uani 1 1 d . U . . .
N3 N 1.608(2) 0.5007(18) 0.4946(5) 0.034(3) Uani 1 1 d . U . . .
H3 H 1.7287 0.5589 0.5087 0.040 Uiso 1 1 calc R U . . .
C36 C 1.026(3) -0.069(2) 0.7576(6) 0.035(5) Uani 1 1 d . . . . .
H36A H 0.8996 -0.0367 0.7320 0.042 Uiso 1 1 calc R U . . .
H36B H 0.9606 -0.1580 0.7708 0.042 Uiso 1 1 calc R U . . .
C21 C 0.350(3) 0.572(2) 0.8227(6) 0.033(4) Uani 1 1 d . . . . .
H21A H 0.2813 0.4830 0.8357 0.039 Uiso 1 1 calc R U . . .
H21B H 0.2268 0.6047 0.7966 0.039 Uiso 1 1 calc R U . . .
C44 C 0.307(3) 0.532(2) 1.0382(6) 0.041(5) Uani 1 1 d . . . . .
H44A H 0.1764 0.5598 1.0126 0.049 Uiso 1 1 calc R U . . .
H44B H 0.2451 0.4443 1.0531 0.049 Uiso 1 1 calc R U . . .
C27 C -0.198(3) 1.021(2) 1.0331(6) 0.044(5) Uani 1 1 d . . . . .
H27A H -0.3269 1.0476 1.0068 0.053 Uiso 1 1 calc R U . . .
H27B H -0.2612 0.9341 1.0483 0.053 Uiso 1 1 calc R U . . .
C32 C 1.395(3) -0.325(2) 0.6075(5) 0.031(5) Uani 1 1 d . . . . .
H32A H 1.5505 -0.3347 0.5919 0.038 Uiso 1 1 calc R U . . .
H32B H 1.3341 -0.4200 0.6162 0.038 Uiso 1 1 calc R U . . .
C37 C 1.071(3) 0.043(2) 0.8021(6) 0.030(4) Uani 1 1 d . . . . .
H37A H 1.1925 0.0094 0.8283 0.036 Uiso 1 1 calc R U . . .
H37B H 1.1423 0.1313 0.7893 0.036 Uiso 1 1 calc R U . . .
C2 C 1.588(3) 0.365(2) 0.5167(7) 0.038(5) Uani 1 1 d . . . . .
C38 C 0.843(3) 0.078(2) 0.8277(7) 0.036(5) Uani 1 1 d . . . . .
H38A H 0.7773 -0.0092 0.8425 0.043 Uiso 1 1 calc R U . . .
H38B H 0.7173 0.1056 0.8011 0.043 Uiso 1 1 calc R U . . .
C4' C 1.160(3) -0.079(2) 0.4720(5) 0.028(4) Uani 1 1 d . U . . .
H4' H 1.2445 -0.1689 0.4685 0.034 Uiso 1 1 calc R U . . .
C20 C 0.582(3) 0.540(2) 0.7970(7) 0.035(5) Uani 1 1 d . . . . .
H20A H 0.7069 0.5106 0.8234 0.042 Uiso 1 1 calc R U . . .
H20B H 0.6471 0.6283 0.7831 0.042 Uiso 1 1 calc R U . . .
C22 C 0.396(3) 0.685(2) 0.8678(6) 0.030(4) Uani 1 1 d . . . . .
H22A H 0.5192 0.6520 0.8938 0.036 Uiso 1 1 calc R U . . .
H22B H 0.4659 0.7736 0.8547 0.036 Uiso 1 1 calc R U . . .
C16 C 0.985(3) 0.248(2) 0.6630(6) 0.037(5) Uani 1 1 d . . . . .
H16A H 1.0560 0.3393 0.6524 0.044 Uiso 1 1 calc R U . . .
H16B H 1.1015 0.2135 0.6901 0.044 Uiso 1 1 calc R U . . .
C31 C 1.209(3) -0.268(2) 0.5680(6) 0.034(4) Uani 1 1 d . U . . .
C6 C 1.225(3) 0.327(2) 0.4549(7) 0.034(5) Uani 1 1 d . . . . .
H6 H 1.0918 0.2638 0.4416 0.041 Uiso 1 1 calc R U . . .
C18 C 0.779(3) 0.388(2) 0.7294(6) 0.037(4) Uani 1 1 d . U . . .
H18A H 0.8526 0.4756 0.7163 0.044 Uiso 1 1 calc R U . . .
H18B H 0.8975 0.3561 0.7567 0.044 Uiso 1 1 calc R U . . .
C40 C 0.660(3) 0.228(2) 0.8973(6) 0.036(5) Uani 1 1 d . . . . .
H40A H 0.5296 0.2553 0.8714 0.043 Uiso 1 1 calc R U . . .
H40B H 0.5989 0.1410 0.9125 0.043 Uiso 1 1 calc R U . . .
C15 C 0.959(4) 0.143(2) 0.6175(6) 0.039(5) Uani 1 1 d . . . . .
C39 C 0.886(3) 0.1963(19) 0.8702(6) 0.030(4) Uani 1 1 d . . . . .
H39A H 1.0159 0.1696 0.8961 0.036 Uiso 1 1 calc R U . . .
H39B H 0.9467 0.2839 0.8550 0.036 Uiso 1 1 calc R U . . .
C45 C 0.347(3) 0.648(3) 1.0808(7) 0.054(6) Uani 1 1 d . . . . .
H45A H 0.4793 0.6212 1.1062 0.065 Uiso 1 1 calc R U . . .
H45B H 0.4055 0.7363 1.0659 0.065 Uiso 1 1 calc R U . . .
C26 C 0.030(3) 0.986(2) 1.0060(7) 0.044(5) Uani 1 1 d . . . . .
H26A H 0.0961 1.0739 0.9920 0.053 Uiso 1 1 calc R U . . .
H26B H 0.1559 0.9560 1.0321 0.053 Uiso 1 1 calc R U . . .
C42 C 0.478(3) 0.381(2) 0.9680(6) 0.046(5) Uani 1 1 d . . . . .
H42A H 0.3463 0.4087 0.9428 0.055 Uiso 1 1 calc R U . . .
H42B H 0.4170 0.2936 0.9835 0.055 Uiso 1 1 calc R U . . .
C34 C 1.213(3) -0.208(2) 0.6844(6) 0.038(5) Uani 1 1 d . . . . .
H34A H 1.0843 -0.1746 0.6594 0.046 Uiso 1 1 calc R U . . .
H34B H 1.1510 -0.2994 0.6964 0.046 Uiso 1 1 calc R U . . .
C33 C 1.447(3) -0.230(2) 0.6572(6) 0.032(4) Uani 1 1 d . U . . .
H33A H 1.5196 -0.1365 0.6490 0.038 Uiso 1 1 calc R U . . .
H33B H 1.5678 -0.2739 0.6810 0.038 Uiso 1 1 calc R U . . .
C1' C 1.358(3) 0.135(2) 0.5121(6) 0.027(4) Uani 1 1 d . U . . .
H1' H 1.5007 0.1158 0.5367 0.032 Uiso 1 1 calc R U . . .
C23 C 0.167(3) 0.719(2) 0.8940(6) 0.037(5) Uani 1 1 d . . . . .
H23A H 0.0392 0.7464 0.8677 0.044 Uiso 1 1 calc R U . . .
H23B H 0.1038 0.6329 0.9094 0.044 Uiso 1 1 calc R U . . .
C19 C 0.539(3) 0.424(2) 0.7535(7) 0.031(4) Uani 1 1 d . . . . .
H19A H 0.4202 0.4557 0.7263 0.037 Uiso 1 1 calc R U . . .
H19B H 0.4665 0.3372 0.7671 0.037 Uiso 1 1 calc R U . . .
C17 C 0.740(2) 0.2741(19) 0.6858(6) 0.029(4) Uani 1 1 d . . . . .
H17A H 0.6198 0.3041 0.6586 0.035 Uiso 1 1 calc R U . . .
H17B H 0.6738 0.1848 0.6988 0.035 Uiso 1 1 calc R U . . .
C35 C 1.257(3) -0.100(2) 0.7299(6) 0.040(5) Uani 1 1 d . . . . .
H35A H 1.3262 -0.0105 0.7179 0.048 Uiso 1 1 calc R U . . .
H35B H 1.3813 -0.1358 0.7552 0.048 Uiso 1 1 calc R U . . .
C2' C 1.119(3) 0.1060(19) 0.5351(5) 0.024(4) Uani 1 1 d . U . . .
H2' H 0.9822 0.1529 0.5160 0.029 Uiso 1 1 calc R U . . .
C43 C 0.531(3) 0.498(2) 1.0102(6) 0.046(5) Uani 1 1 d . U . . .
H43A H 0.5922 0.5853 0.9948 0.055 Uiso 1 1 calc R U . . .
H43B H 0.6617 0.4700 1.0356 0.055 Uiso 1 1 calc R U . . .
C7 C 1.094(3) 0.495(2) 0.3900(7) 0.044(5) Uani 1 1 d . U . . .
C25 C -0.010(3) 0.873(2) 0.9631(6) 0.042(5) Uani 1 1 d . . . . .
H25A H -0.1384 0.9019 0.9373 0.050 Uiso 1 1 calc R U . . .
H25B H -0.0747 0.7843 0.9773 0.050 Uiso 1 1 calc R U . . .
C28 C -0.160(3) 1.139(2) 1.0748(6) 0.053(6) Uani 1 1 d . . . . .
H28A H -0.0231 1.1150 1.0998 0.063 Uiso 1 1 calc R U . . .
H28B H -0.1069 1.2269 1.0590 0.063 Uiso 1 1 calc R U . . .
C24 C 0.212(3) 0.839(2) 0.9359(6) 0.041(5) Uani 1 1 d . . . . .
H24A H 0.3430 0.8127 0.9618 0.049 Uiso 1 1 calc R U . . .
H24B H 0.2729 0.9258 0.9203 0.049 Uiso 1 1 calc R U . . .
C3' C 1.087(3) -0.064(2) 0.5258(6) 0.032(4) Uani 1 1 d . U . . .
H3' H 0.9126 -0.0993 0.5273 0.039 Uiso 1 1 calc R U . . .
C5 C 1.248(3) 0.456(2) 0.4330(6) 0.030(5) Uani 1 1 d . . . . .
C14 C 0.758(3) 0.487(2) 0.3146(7) 0.048(5) Uani 1 1 d . U . . .
C4 C 1.469(3) 0.551(2) 0.4555(7) 0.046(5) Uani 1 1 d . U . . .
C46 C 0.129(4) 0.679(3) 1.1089(8) 0.071(8) Uani 1 1 d . . . . .
H46A H -0.0011 0.7114 1.0848 0.106 Uiso 1 1 calc R U . . .
H46B H 0.1765 0.7539 1.1358 0.106 Uiso 1 1 calc R U . . .
H46C H 0.0696 0.5935 1.1245 0.106 Uiso 1 1 calc R U . . .
C13 C 0.549(4) 0.472(3) 0.2788(8) 0.063(7) Uani 1 1 d . . . . .
H13 H 0.4202 0.4032 0.2831 0.075 Uiso 1 1 calc R U . . .
C9 C 0.938(4) 0.604(3) 0.3126(8) 0.061(6) Uani 1 1 d . U . . .
C5' C 0.955(4) -0.080(2) 0.4289(7) 0.055(6) Uani 1 1 d . . . . .
H5'1 H 1.0239 -0.0885 0.3955 0.065 Uiso 1 1 calc R U . . .
H5'2 H 0.8395 -0.1628 0.4313 0.065 Uiso 1 1 calc R U . . .
C12 C 0.533(5) 0.559(4) 0.2366(9) 0.080(9) Uani 1 1 d . . . . .
H12 H 0.3961 0.5484 0.2115 0.095 Uiso 1 1 calc R U . . .
C41 C 0.705(3) 0.346(2) 0.9391(7) 0.045(6) Uani 1 1 d . . . . .
H41A H 0.7653 0.4331 0.9236 0.054 Uiso 1 1 calc R U . . .
H41B H 0.8375 0.3191 0.9645 0.054 Uiso 1 1 calc R U . . .
C8 C 1.128(3) 0.597(2) 0.3551(7) 0.051(6) Uani 1 1 d . . . . .
H8 H 1.2699 0.6599 0.3586 0.061 Uiso 1 1 calc R U . . .
C29 C -0.376(4) 1.169(3) 1.1040(9) 0.069(7) Uani 1 1 d . . . . .
H29A H -0.4199 1.0824 1.1220 0.082 Uiso 1 1 calc R U . . .
H29B H -0.5164 1.1840 1.0787 0.082 Uiso 1 1 calc R U . . .
C30 C -0.349(5) 1.293(3) 1.1432(8) 0.086(9) Uani 1 1 d . . . . .
H30A H -0.2053 1.2830 1.1677 0.129 Uiso 1 1 calc R U . . .
H30B H -0.4958 1.2947 1.1616 0.129 Uiso 1 1 calc R U . . .
H30C H -0.3279 1.3814 1.1257 0.129 Uiso 1 1 calc R U . . .
O2' O 1.1518(17) 0.1554(12) 0.5889(4) 0.032(3) Uani 1 1 d . . . . .
O4' O 1.3451(17) 0.0441(13) 0.4671(4) 0.033(3) Uani 1 1 d . . . . .
O3' O 1.2468(18) -0.1250(14) 0.5633(4) 0.031(3) Uani 1 1 d . U . . .
O5' O 0.8186(18) 0.0518(14) 0.4311(4) 0.040(3) Uani 1 1 d . . . . .
H5' H 0.7565 0.0585 0.4590 0.060 Uiso 1 1 calc R U . . .
C11 C 0.734(7) 0.666(3) 0.2325(9) 0.087(9) Uani 1 1 d . . . . .
H11 H 0.7330 0.7189 0.2025 0.105 Uiso 1 1 calc R U . . .
C10 C 0.922(5) 0.692(3) 0.2706(9) 0.068(7) Uani 1 1 d . . . . .
H10 H 1.0394 0.7690 0.2689 0.081 Uiso 1 1 calc R U . . .
C1S C 0.046(5) 0.093(6) 0.2470(16) 0.090(16) Uiso 0.42(3) 1 d DG U P A 1
H1S H -0.1098 0.1088 0.2299 0.109 Uiso 0.42(3) 1 calc R U P A 1
C2S C 0.240(7) 0.055(5) 0.2182(9) 0.066(14) Uiso 0.42(3) 1 d DG U P A 1
H2S H 0.2135 0.0444 0.1818 0.079 Uiso 0.42(3) 1 calc R U P A 1
C3S C 0.472(6) 0.031(5) 0.2437(14) 0.058(12) Uiso 0.42(3) 1 d DG U P A 1
H3S H 0.6018 0.0055 0.2244 0.070 Uiso 0.42(3) 1 calc R U P A 1
C4S C 0.511(5) 0.047(6) 0.2980(14) 0.071(13) Uiso 0.42(3) 1 d DG U P A 1
H4S H 0.6668 0.0311 0.3150 0.086 Uiso 0.42(3) 1 calc R U P A 1
C5S C 0.317(8) 0.085(6) 0.3268(9) 0.079(14) Uiso 0.42(3) 1 d DG U P A 1
H5S H 0.3434 0.0955 0.3631 0.095 Uiso 0.42(3) 1 calc R U P A 1
C6S C 0.085(7) 0.109(5) 0.3013(15) 0.067(14) Uiso 0.42(3) 1 d DG U P A 1
H6S H -0.0449 0.1344 0.3206 0.081 Uiso 0.42(3) 1 calc R U P A 1
C1S' C 0.089(5) 0.155(3) 0.2651(12) 0.067(10) Uiso 0.58(3) 1 d DG U P A 2
H1S' H -0.0429 0.2147 0.2596 0.081 Uiso 0.58(3) 1 calc R U P A 2
C2S' C 0.168(6) 0.076(3) 0.2232(8) 0.079(12) Uiso 0.58(3) 1 d DG U P A 2
H2S' H 0.0897 0.0829 0.1896 0.095 Uiso 0.58(3) 1 calc R U P A 2
C3S' C 0.365(7) -0.014(3) 0.2314(8) 0.075(11) Uiso 0.58(3) 1 d DG U P A 2
H3S' H 0.4181 -0.0664 0.2033 0.090 Uiso 0.58(3) 1 calc R U P A 2
C4S' C 0.482(4) -0.024(3) 0.2816(11) 0.065(10) Uiso 0.58(3) 1 d DG U P A 2
H4S' H 0.6140 -0.0840 0.2871 0.078 Uiso 0.58(3) 1 calc R U P A 2
C5S' C 0.403(6) 0.055(3) 0.3235(8) 0.059(9) Uiso 0.58(3) 1 d DG U P A 2
H5S' H 0.4814 0.0478 0.3571 0.070 Uiso 0.58(3) 1 calc R U P A 2
C6S' C 0.206(6) 0.144(3) 0.3153(9) 0.078(11) Uiso 0.58(3) 1 d DG U P A 2
H6S' H 0.1530 0.1972 0.3433 0.094 Uiso 0.58(3) 1 calc R U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
S1 C14 1.708(19) . ?
S1 C7 1.752(19) . ?
O2 C2 1.165(18) . ?
O15 C15 1.22(2) . ?
O6 C31 1.178(18) . ?
O4 C4 1.25(2) . ?
N1 C6 1.36(2) . ?
N1 C2 1.38(2) . ?
N1 C1' 1.45(2) . ?
N3 C4 1.31(2) . ?
N3 C2 1.41(2) . ?
C36 C37 1.50(2) . ?
C36 C35 1.52(2) . ?
C21 C20 1.50(2) . ?
C21 C22 1.52(2) . ?
C44 C45 1.49(2) . ?
C44 C43 1.50(2) . ?
C27 C28 1.48(2) . ?
C27 C26 1.51(2) . ?
C32 C31 1.49(2) . ?
C32 C33 1.51(2) . ?
C37 C38 1.49(2) . ?
C38 C39 1.51(2) . ?
C4' C3' 1.476(19) . ?
C4' C5' 1.49(2) . ?
C4' O4' 1.487(18) . ?
C20 C19 1.51(2) . ?
C22 C23 1.50(2) . ?
C16 C15 1.48(2) . ?
C16 C17 1.52(2) . ?
C31 O3' 1.34(2) . ?
C6 C5 1.35(2) . ?
C18 C17 1.50(2) . ?
C18 C19 1.53(2) . ?
C40 C41 1.49(2) . ?
C40 C39 1.50(2) . ?
C15 O2' 1.33(2) . ?
C45 C46 1.47(2) . ?
C26 C25 1.48(2) . ?
C42 C43 1.50(2) . ?
C42 C41 1.53(2) . ?
C34 C35 1.49(2) . ?
C34 C33 1.52(2) . ?
C1' O4' 1.394(17) . ?
C1' C2' 1.482(19) . ?
C23 C24 1.50(2) . ?
C2' O2' 1.428(16) . ?
C2' C3' 1.58(2) . ?
C7 C8 1.35(3) . ?
C7 C5 1.39(2) . ?
C25 C24 1.49(2) . ?
C28 C29 1.48(3) . ?
C3' O3' 1.395(18) . ?
C5 C4 1.50(2) . ?
C14 C13 1.38(2) . ?
C14 C9 1.42(3) . ?
C13 C12 1.38(3) . ?
C9 C10 1.38(3) . ?
C9 C8 1.43(2) . ?
C5' O5' 1.46(2) . ?
C12 C11 1.44(4) . ?
C29 C30 1.49(3) . ?
C11 C10 1.34(3) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C2S C3S 1.3900 . ?
C3S C4S 1.3900 . ?
C4S C5S 1.3900 . ?
C5S C6S 1.3900 . ?
C1S' C2S' 1.3900 . ?
C1S' C6S' 1.3900 . ?
C2S' C3S' 1.3900 . ?
C3S' C4S' 1.3900 . ?
C4S' C5S' 1.3900 . ?
C5S' C6S' 1.3900 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C14 S1 C7 93.2(10) . . ?
C6 N1 C2 122.3(16) . . ?
C6 N1 C1' 121.8(13) . . ?
C2 N1 C1' 115.4(13) . . ?
C4 N3 C2 129.2(16) . . ?
C37 C36 C35 114.9(13) . . ?
C20 C21 C22 113.6(13) . . ?
C45 C44 C43 116.5(15) . . ?
C28 C27 C26 115.9(16) . . ?
C31 C32 C33 113.9(15) . . ?
C38 C37 C36 114.7(12) . . ?
O2 C2 N1 127(2) . . ?
O2 C2 N3 120.6(16) . . ?
N1 C2 N3 112.0(15) . . ?
C37 C38 C39 114.4(13) . . ?
C3' C4' C5' 116.2(14) . . ?
C3' C4' O4' 105.9(12) . . ?
C5' C4' O4' 109.8(14) . . ?
C21 C20 C19 113.9(12) . . ?
C23 C22 C21 114.7(13) . . ?
C15 C16 C17 113.8(13) . . ?
O6 C31 O3' 122.0(16) . . ?
O6 C31 C32 125.4(19) . . ?
O3' C31 C32 112.3(14) . . ?
C5 C6 N1 125.8(15) . . ?
C17 C18 C19 114.0(13) . . ?
C41 C40 C39 114.0(14) . . ?
O15 C15 O2' 122.9(15) . . ?
O15 C15 C16 125.2(17) . . ?
O2' C15 C16 111.9(16) . . ?
C40 C39 C38 114.7(13) . . ?
C46 C45 C44 116.5(16) . . ?
C25 C26 C27 116.0(15) . . ?
C43 C42 C41 114.1(15) . . ?
C35 C34 C33 112.7(12) . . ?
C32 C33 C34 112.5(13) . . ?
O4' C1' N1 106.2(12) . . ?
O4' C1' C2' 105.8(12) . . ?
N1 C1' C2' 111.6(13) . . ?
C24 C23 C22 114.0(13) . . ?
C20 C19 C18 113.3(12) . . ?
C18 C17 C16 110.8(12) . . ?
C34 C35 C36 115.2(12) . . ?
O2' C2' C1' 108.5(11) . . ?
O2' C2' C3' 114.4(12) . . ?
C1' C2' C3' 100.0(13) . . ?
C42 C43 C44 113.8(15) . . ?
C8 C7 C5 131.1(18) . . ?
C8 C7 S1 108.4(14) . . ?
C5 C7 S1 120.4(17) . . ?
C26 C25 C24 116.3(15) . . ?
C29 C28 C27 116.8(17) . . ?
C25 C24 C23 114.8(14) . . ?
O3' C3' C4' 114.2(13) . . ?
O3' C3' C2' 108.1(12) . . ?
C4' C3' C2' 99.9(13) . . ?
C6 C5 C7 124.0(16) . . ?
C6 C5 C4 114.4(15) . . ?
C7 C5 C4 121.3(19) . . ?
C13 C14 C9 120(2) . . ?
C13 C14 S1 126.9(17) . . ?
C9 C14 S1 111.8(14) . . ?
O4 C4 N3 122.0(17) . . ?
O4 C4 C5 121.6(17) . . ?
N3 C4 C5 116.2(19) . . ?
C14 C13 C12 119(2) . . ?
C10 C9 C14 120(2) . . ?
C10 C9 C8 131(2) . . ?
C14 C9 C8 108.6(19) . . ?
O5' C5' C4' 111.9(14) . . ?
C13 C12 C11 118(2) . . ?
C40 C41 C42 115.4(14) . . ?
C7 C8 C9 118(2) . . ?
C28 C29 C30 118(2) . . ?
C15 O2' C2' 119.1(11) . . ?
C1' O4' C4' 108.7(11) . . ?
C31 O3' C3' 116.1(12) . . ?
C10 C11 C12 122(2) . . ?
C11 C10 C9 119(3) . . ?
C2S C1S C6S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C2S' C1S' C6S' 120.0 . . ?
C1S' C2S' C3S' 120.0 . . ?
C2S' C3S' C4S' 120.0 . . ?
C5S' C4S' C3S' 120.0 . . ?
C4S' C5S' C6S' 120.0 . . ?
C5S' C6S' C1S' 120.0 . . ?
 
_refine_diff_density_max    0.449
_refine_diff_density_min   -0.428
_refine_diff_density_rms    0.082

_shelxl_version_number 2014/6



